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#$Date: 2021-08-30 11:15:15 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564433.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564433
loop_
_publ_author_name
'Fan, Chuanbin'
'Zhang, Xia'
'Xu, Cungang'
'Wu, Ruixue'
'Li, Nana'
'Wang, Lulu'
'Zhang, Dongmei'
'Bi, Shuangyu'
'Fan, Yuhua'
_publ_section_title
;
 Two novel Zn-CPs act as dual-functional luminescent sensors for highly
 selective, sensitive and stable detection of Fe3+ ions and tetracycline
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119665
_journal_paper_doi               10.1016/j.ica.2020.119665
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C40 H30 N4 O15 Zn3'
_chemical_formula_sum            'C40 H30 N4 O15 Zn3'
_chemical_formula_weight         1002.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                79.366(2)
_cell_angle_beta                 89.895(2)
_cell_angle_gamma                75.983(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3028(8)
_cell_length_b                   10.2786(9)
_cell_length_c                   22.048(2)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.44
_cell_volume                     2008.3(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16795
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         0.941
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1036 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.7259. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          TITL
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8124
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0866P)²+0.5753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6553
_reflns_number_total             8124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-509-119665.cif
_cod_data_source_block           2
_cod_original_cell_volume        2008.2(3)
_cod_database_code               1564433
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.625
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 O10(H10A,H10B)
3.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C26(H26), C28(H28), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63986(5) 0.75223(4) 0.64800(2) 0.02161(13) Uani 1 1 d . U . . .
Zn2 Zn 1.01534(4) 0.45154(4) 0.35255(2) 0.01631(12) Uani 1 1 d . U . . .
Zn3 Zn -0.40161(4) 0.93202(4) 0.05577(2) 0.01597(12) Uani 1 1 d . U . . .
O1 O 1.0142(3) 0.3186(3) 0.42634(13) 0.0295(7) Uani 1 1 d . U . . .
O2 O 1.2480(3) 0.1906(3) 0.42844(12) 0.0282(6) Uani 1 1 d . U . . .
O3 O 1.4482(3) -0.1351(3) 0.61622(13) 0.0293(7) Uani 1 1 d . U . . .
O4 O 1.2925(4) -0.2255(4) 0.68010(17) 0.0546(11) Uani 1 1 d . U . . .
O5 O 0.8308(3) 0.1625(3) 0.63582(12) 0.0227(6) Uani 1 1 d . U . . .
O6 O 0.8600(3) 0.4277(3) 0.63188(14) 0.0297(7) Uani 1 1 d . U . . .
O7 O 0.6428(4) 0.5663(3) 0.6412(2) 0.0490(10) Uani 1 1 d . U . . .
O8 O 0.7589(3) 0.8107(3) 0.70613(13) 0.0341(7) Uani 1 1 d . U . . .
O9 O 0.9583(3) 0.6340(3) 0.72161(12) 0.0250(6) Uani 1 1 d . U . . .
O10 O 0.5408(5) 0.6798(5) 0.7412(2) 0.0669(12) Uani 1 1 d . U . . .
H10A H 0.5561 0.5895 0.7500 0.100 Uiso 1 1 d GR . . . .
H10B H 0.4426 0.7074 0.7387 0.100 Uiso 1 1 d GR . . . .
O11 O 0.5806(3) 1.0022(3) 0.89117(12) 0.0248(6) Uani 1 1 d . U . . .
O12 O 0.7248(3) 0.9175(3) 0.97730(12) 0.0307(7) Uani 1 1 d . U . . .
O14 O 1.2288(3) 0.7205(3) 0.90396(12) 0.0259(6) Uani 1 1 d . U . . .
O15 O 1.3704(3) 0.8779(3) 0.95289(12) 0.0269(6) Uani 1 1 d . U . . .
O16 O 1.5059(3) 0.7830(3) 1.03983(14) 0.0290(6) Uani 1 1 d . U . . .
N1 N -0.2389(3) 0.8279(3) 0.11713(14) 0.0191(6) Uani 1 1 d . U . . .
N2 N -0.0413(3) 0.7832(3) 0.17944(15) 0.0223(7) Uani 1 1 d . U . . .
N3 N 0.6217(3) 0.6689(4) 0.26507(16) 0.0255(7) Uani 1 1 d . U . . .
N4 N 0.8223(3) 0.5817(3) 0.32466(15) 0.0201(7) Uani 1 1 d . U . . .
C1 C 0.7015(4) 0.9375(4) 0.92038(18) 0.0206(8) Uani 1 1 d . U . . .
C2 C 0.8273(4) 0.8753(4) 0.88360(17) 0.0177(7) Uani 1 1 d . U . . .
C3 C 0.9709(4) 0.8297(4) 0.91090(17) 0.0201(8) Uani 1 1 d . U . . .
H3 H 0.9911 0.8451 0.9508 0.024 Uiso 1 1 calc R . . . .
C4 C 1.0830(4) 0.7613(4) 0.87819(17) 0.0197(8) Uani 1 1 d . U . . .
C5 C 1.0571(4) 0.7332(4) 0.82107(17) 0.0208(8) Uani 1 1 d . U . . .
H5 H 1.1352 0.6839 0.8002 0.025 Uiso 1 1 calc R . . . .
C6 C 0.9136(4) 0.7788(4) 0.79451(17) 0.0186(7) Uani 1 1 d . U . . .
C7 C 0.8000(4) 0.8515(4) 0.82526(16) 0.0192(8) Uani 1 1 d . U . . .
H7 H 0.7033 0.8850 0.8062 0.023 Uiso 1 1 calc R . . . .
C8 C 0.8748(4) 0.7391(4) 0.73570(17) 0.0199(8) Uani 1 1 d . U . . .
C9 C 1.1848(5) 0.5320(4) 0.9759(2) 0.0308(9) Uani 1 1 d . U . . .
H9 H 1.1174 0.5201 0.9463 0.037 Uiso 1 1 calc R . . . .
C10 C 1.2151(5) 0.4421(5) 1.0313(3) 0.0424(12) Uani 1 1 d . U . . .
H10 H 1.1685 0.3685 1.0400 0.051 Uiso 1 1 calc R . . . .
C11 C 1.3131(5) 0.4587(5) 1.0745(2) 0.0411(12) Uani 1 1 d . U . . .
H11 H 1.3360 0.3958 1.1126 0.049 Uiso 1 1 calc R . . . .
C12 C 1.3777(5) 0.5686(4) 1.0615(2) 0.0290(9) Uani 1 1 d . U . . .
H12 H 1.4444 0.5805 1.0914 0.035 Uiso 1 1 calc R . . . .
C13 C 1.3475(4) 0.6621(4) 1.00573(17) 0.0193(7) Uani 1 1 d . U . . .
C14 C 1.2518(4) 0.6397(4) 0.96278(18) 0.0207(8) Uani 1 1 d . U . . .
C15 C 1.4136(4) 0.7829(4) 0.99859(17) 0.0196(8) Uani 1 1 d . U . . .
C16 C 0.7212(4) 0.4607(4) 0.62650(17) 0.0206(8) Uani 1 1 d . U . . .
C17 C 0.6408(4) 0.3706(4) 0.60234(17) 0.0184(7) Uani 1 1 d . U . . .
C18 C 0.4967(4) 0.4304(5) 0.57573(19) 0.0278(9) Uani 1 1 d . U . . .
H18 H 0.4522 0.5236 0.5765 0.033 Uiso 1 1 calc R . . . .
C19 C 0.4200(5) 0.3560(5) 0.5487(2) 0.0365(10) Uani 1 1 d . U . . .
H19 H 0.3234 0.3981 0.5307 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4825(5) 0.2203(6) 0.5477(2) 0.0441(12) Uani 1 1 d . U . . .
H20 H 0.4305 0.1701 0.5277 0.053 Uiso 1 1 calc R . . . .
C21 C 0.6207(5) 0.1573(5) 0.5758(2) 0.0341(10) Uani 1 1 d . U . . .
H21 H 0.6622 0.0630 0.5763 0.041 Uiso 1 1 calc R . . . .
C22 C 0.6992(4) 0.2321(4) 0.60321(17) 0.0206(8) Uani 1 1 d . U . . .
C23 C 0.9533(4) 0.1185(4) 0.60162(17) 0.0193(7) Uani 1 1 d . U . . .
C24 C 1.0628(4) 0.0099(4) 0.63178(18) 0.0217(8) Uani 1 1 d . U . . .
H24 H 1.0490 -0.0364 0.6720 0.026 Uiso 1 1 calc R . . . .
C25 C 1.1945(4) -0.0310(4) 0.60213(18) 0.0212(8) Uani 1 1 d . U . . .
C26 C 1.2118(4) 0.0365(4) 0.54281(17) 0.0196(8) Uani 1 1 d . U . . .
H26 H 1.3010 0.0084 0.5225 0.023 Uiso 1 1 calc R . . . .
C27 C 1.0998(4) 0.1445(4) 0.51317(17) 0.0180(7) Uani 1 1 d . U . . .
C28 C 0.9684(4) 0.1870(4) 0.54263(17) 0.0197(8) Uani 1 1 d . U . . .
H28 H 0.8913 0.2611 0.5227 0.024 Uiso 1 1 calc R . . . .
C29 C 1.3211(5) -0.1405(4) 0.63677(19) 0.0274(9) Uani 1 1 d . U . . .
C30 C 1.1227(4) 0.2229(4) 0.45058(17) 0.0207(8) Uani 1 1 d . U . . .
C31 C 0.7198(4) 0.5556(4) 0.29024(19) 0.0236(8) Uani 1 1 d . U . . .
H31 H 0.7173 0.4669 0.2844 0.028 Uiso 1 1 calc R . . . .
C32 C 0.6616(5) 0.7766(4) 0.2836(2) 0.0315(9) Uani 1 1 d . U . . .
H32 H 0.6120 0.8705 0.2724 0.038 Uiso 1 1 calc R . . . .
C33 C 0.7854(4) 0.7224(4) 0.3207(2) 0.0268(9) Uani 1 1 d . U . . .
H33 H 0.8382 0.7721 0.3407 0.032 Uiso 1 1 calc R . . . .
C34 C 0.5008(5) 0.6766(5) 0.2201(2) 0.0364(11) Uani 1 1 d . U . . .
H34A H 0.4941 0.5828 0.2181 0.044 Uiso 1 1 calc R . . . .
H34B H 0.5254 0.7195 0.1787 0.044 Uiso 1 1 calc R . . . .
C35 C 0.3536(4) 0.7563(5) 0.23598(19) 0.0274(9) Uani 1 1 d . U . . .
H35A H 0.3541 0.8539 0.2310 0.033 Uiso 1 1 calc R . . . .
H35B H 0.3353 0.7232 0.2797 0.033 Uiso 1 1 calc R . . . .
C36 C 0.2296(4) 0.7413(5) 0.19443(19) 0.0291(9) Uani 1 1 d . U . . .
H36A H 0.2393 0.7869 0.1515 0.035 Uiso 1 1 calc R . . . .
H36B H 0.2384 0.6433 0.1946 0.035 Uiso 1 1 calc R . . . .
C37 C 0.0789(4) 0.8043(5) 0.2167(2) 0.0297(9) Uani 1 1 d . U . . .
H37A H 0.0719 0.7627 0.2605 0.036 Uiso 1 1 calc R . . . .
H37B H 0.0680 0.9034 0.2142 0.036 Uiso 1 1 calc R . . . .
C38 C -0.1468(4) 0.8813(4) 0.14494(18) 0.0232(8) Uani 1 1 d . U . . .
H38 H -0.1546 0.9764 0.1409 0.028 Uiso 1 1 calc R . . . .
C39 C -0.0666(4) 0.6604(4) 0.17312(19) 0.0272(9) Uani 1 1 d . U . . .
H39 H -0.0099 0.5721 0.1919 0.033 Uiso 1 1 calc R . . . .
C40 C -0.1890(4) 0.6897(4) 0.1347(2) 0.0265(9) Uani 1 1 d . U . . .
H40 H -0.2330 0.6242 0.1220 0.032 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zn1 O10 172.97(14) 2_766 .
O3 Zn1 O2 95.69(11) 1_465 2_766
O3 Zn1 O7 107.27(15) 1_465 .
O3 Zn1 O8 120.79(13) 1_465 .
O3 Zn1 O10 90.84(14) 1_465 .
O7 Zn1 O2 100.77(14) . 2_766
O7 Zn1 O8 127.04(15) . .
O7 Zn1 O10 79.67(16) . .
O8 Zn1 O2 95.58(13) . 2_766
O8 Zn1 O10 78.78(15) . .
O1 Zn2 O6 109.27(13) . 2_766
O1 Zn2 O9 111.40(13) . 2_766
O1 Zn2 N4 115.93(12) . .
O6 Zn2 O9 120.46(12) 2_766 2_766
O6 Zn2 N4 102.69(12) 2_766 .
N4 Zn2 O9 96.55(12) . 2_766
O11 Zn3 Zn3 87.68(8) 2_576 2_475
O11 Zn3 O12 158.69(11) 2_576 1_454
O12 Zn3 Zn3 71.52(8) 1_454 2_475
O15 Zn3 Zn3 80.78(8) 2_676 2_475
O15 Zn3 O11 86.30(11) 2_676 2_576
O15 Zn3 O12 85.84(12) 2_676 1_454
O16 Zn3 Zn3 77.50(9) 1_354 2_475
O16 Zn3 O11 88.78(12) 1_354 2_576
O16 Zn3 O12 91.09(12) 1_354 1_454
O16 Zn3 O15 157.90(12) 1_354 2_676
N1 Zn3 Zn3 167.67(9) . 2_475
N1 Zn3 O11 104.62(12) . 2_576
N1 Zn3 O12 96.29(12) . 1_454
N1 Zn3 O15 100.66(12) . 2_676
N1 Zn3 O16 101.43(12) . 1_354
C30 O1 Zn2 126.4(2) . .
C30 O2 Zn1 140.0(3) . 2_766
C29 O3 Zn1 128.3(3) . 1_645
C22 O5 C23 117.3(3) . .
C16 O6 Zn2 125.1(3) . 2_766
C16 O7 Zn1 143.4(3) . .
C8 O8 Zn1 126.2(3) . .
C8 O9 Zn2 135.9(3) . 2_766
Zn1 O10 H10A 111.6 . .
Zn1 O10 H10B 110.8 . .
H10A O10 H10B 102.5 . .
C1 O11 Zn3 116.5(2) . 2_576
C1 O12 Zn3 137.3(3) . 1_656
C14 O14 C4 117.3(3) . .
C15 O15 Zn3 125.2(2) . 2_676
C15 O16 Zn3 130.5(3) . 1_756
C38 N1 Zn3 125.6(3) . .
C38 N1 C40 106.0(3) . .
C40 N1 Zn3 128.2(3) . .
C38 N2 C37 126.1(4) . .
C38 N2 C39 107.1(3) . .
C39 N2 C37 126.7(3) . .
C31 N3 C32 107.8(3) . .
C31 N3 C34 124.8(4) . .
C32 N3 C34 127.0(4) . .
C31 N4 Zn2 124.1(3) . .
C31 N4 C33 105.9(3) . .
C33 N4 Zn2 127.6(3) . .
O11 C1 C2 117.5(3) . .
O12 C1 O11 125.8(4) . .
O12 C1 C2 116.7(3) . .
C3 C2 C1 119.4(3) . .
C7 C2 C1 120.5(3) . .
C7 C2 C3 119.9(3) . .
C2 C3 H3 120.8 . .
C4 C3 C2 118.4(3) . .
C4 C3 H3 120.8 . .
C3 C4 O14 118.9(3) . .
C5 C4 O14 118.6(3) . .
C5 C4 C3 122.5(4) . .
C4 C5 H5 120.8 . .
C4 C5 C6 118.5(3) . .
C6 C5 H5 120.8 . .
C5 C6 C8 121.0(3) . .
C7 C6 C5 120.3(3) . .
C7 C6 C8 118.4(3) . .
C2 C7 C6 120.4(4) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O8 C8 O9 125.8(3) . .
O8 C8 C6 117.0(3) . .
O9 C8 C6 117.2(3) . .
C10 C9 H9 119.8 . .
C10 C9 C14 120.5(4) . .
C14 C9 H9 119.8 . .
C9 C10 H10 120.0 . .
C9 C10 C11 120.1(4) . .
C11 C10 H10 120.0 . .
C10 C11 H11 120.5 . .
C10 C11 C12 119.1(4) . .
C12 C11 H11 120.5 . .
C11 C12 H12 119.0 . .
C11 C12 C13 121.9(4) . .
C13 C12 H12 119.0 . .
C12 C13 C15 117.4(3) . .
C14 C13 C12 117.3(4) . .
C14 C13 C15 125.2(4) . .
C9 C14 O14 118.5(4) . .
C9 C14 C13 121.1(4) . .
C13 C14 O14 120.3(3) . .
O15 C15 C13 118.2(3) . .
O16 C15 O15 124.8(4) . .
O16 C15 C13 117.0(3) . .
O6 C16 C17 119.9(3) . .
O7 C16 O6 123.7(4) . .
O7 C16 C17 116.4(3) . .
C18 C17 C16 117.7(3) . .
C22 C17 C16 124.5(3) . .
C22 C17 C18 117.8(4) . .
C17 C18 H18 119.5 . .
C19 C18 C17 120.9(4) . .
C19 C18 H18 119.5 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.2(4) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.1(4) . .
C21 C20 H20 119.9 . .
C20 C21 H21 120.1 . .
C20 C21 C22 119.9(4) . .
C22 C21 H21 120.1 . .
O5 C22 C17 120.9(3) . .
O5 C22 C21 118.0(4) . .
C21 C22 C17 120.8(4) . .
C24 C23 O5 116.0(3) . .
C24 C23 C28 122.3(3) . .
C28 C23 O5 121.5(3) . .
C23 C24 H24 120.6 . .
C23 C24 C25 118.8(4) . .
C25 C24 H24 120.6 . .
C24 C25 C29 119.5(3) . .
C26 C25 C24 119.7(4) . .
C26 C25 C29 120.6(3) . .
C25 C26 H26 119.8 . .
C27 C26 C25 120.4(3) . .
C27 C26 H26 119.8 . .
C26 C27 C28 120.3(3) . .
C26 C27 C30 120.2(3) . .
C28 C27 C30 119.4(3) . .
C23 C28 C27 118.4(3) . .
C23 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
O3 C29 C25 113.9(3) . .
O4 C29 O3 127.4(4) . .
O4 C29 C25 118.7(4) . .
O1 C30 C27 116.2(3) . .
O2 C30 O1 126.3(4) . .
O2 C30 C27 117.5(3) . .
N3 C31 N4 111.3(4) . .
N3 C31 H31 124.4 . .
N4 C31 H31 124.4 . .
N3 C32 H32 126.7 . .
C33 C32 N3 106.5(4) . .
C33 C32 H32 126.7 . .
N4 C33 H33 125.8 . .
C32 C33 N4 108.5(4) . .
C32 C33 H33 125.8 . .
N3 C34 H34A 109.0 . .
N3 C34 H34B 109.0 . .
N3 C34 C35 113.1(4) . .
H34A C34 H34B 107.8 . .
C35 C34 H34A 109.0 . .
C35 C34 H34B 109.0 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 C36 110.8(4) . .
H35A C35 H35B 108.1 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C37 C36 C35 110.6(3) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
N2 C37 C36 111.2(3) . .
N2 C37 H37A 109.4 . .
N2 C37 H37B 109.4 . .
C36 C37 H37A 109.4 . .
C36 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
N1 C38 N2 111.0(4) . .
N1 C38 H38 124.5 . .
N2 C38 H38 124.5 . .
N2 C39 H39 126.8 . .
C40 C39 N2 106.4(4) . .
C40 C39 H39 126.8 . .
N1 C40 H40 125.3 . .
C39 C40 N1 109.4(4) . .
C39 C40 H40 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.049(3) 2_766
Zn1 O3 1.928(3) 1_465
Zn1 O7 1.939(3) .
Zn1 O8 1.960(3) .
Zn1 O10 2.321(4) .
Zn2 O1 1.924(3) .
Zn2 O6 1.965(3) 2_766
Zn2 O9 1.983(3) 2_766
Zn2 N4 1.982(3) .
Zn3 Zn3 2.9766(8) 2_475
Zn3 O11 2.083(3) 2_576
Zn3 O12 2.098(3) 1_454
Zn3 O15 2.019(3) 2_676
Zn3 O16 2.013(3) 1_354
Zn3 N1 1.989(3) .
O1 C30 1.265(5) .
O2 Zn1 2.049(3) 2_766
O2 C30 1.255(5) .
O3 Zn1 1.928(3) 1_645
O3 C29 1.276(5) .
O4 C29 1.245(5) .
O5 C22 1.385(5) .
O5 C23 1.395(4) .
O6 Zn2 1.965(3) 2_766
O6 C16 1.253(5) .
O7 C16 1.248(5) .
O8 C8 1.254(5) .
O9 Zn2 1.983(3) 2_766
O9 C8 1.258(5) .
O10 H10A 0.8880 .
O10 H10B 0.8868 .
O11 Zn3 2.083(3) 2_576
O11 C1 1.267(5) .
O12 Zn3 2.098(3) 1_656
O12 C1 1.244(5) .
O14 C4 1.406(4) .
O14 C14 1.391(5) .
O15 Zn3 2.019(3) 2_676
O15 C15 1.256(5) .
O16 Zn3 2.013(3) 1_756
O16 C15 1.252(5) .
N1 C38 1.329(5) .
N1 C40 1.364(5) .
N2 C37 1.470(5) .
N2 C38 1.341(5) .
N2 C39 1.370(5) .
N3 C31 1.321(5) .
N3 C32 1.377(5) .
N3 C34 1.479(5) .
N4 C31 1.326(5) .
N4 C33 1.389(5) .
C1 C2 1.504(5) .
C2 C3 1.401(5) .
C2 C7 1.388(5) .
C3 H3 0.9500 .
C3 C4 1.390(5) .
C4 C5 1.377(5) .
C5 H5 0.9500 .
C5 C6 1.394(5) .
C6 C7 1.391(5) .
C6 C8 1.499(5) .
C7 H7 0.9500 .
C9 H9 0.9500 .
C9 C10 1.374(7) .
C9 C14 1.383(6) .
C10 H10 0.9500 .
C10 C11 1.380(7) .
C11 H11 0.9500 .
C11 C12 1.389(6) .
C12 H12 0.9500 .
C12 C13 1.396(6) .
C13 C14 1.388(5) .
C13 C15 1.497(5) .
C16 C17 1.490(5) .
C17 C18 1.410(5) .
C17 C22 1.391(5) .
C18 H18 0.9500 .
C18 C19 1.373(6) .
C19 H19 0.9500 .
C19 C20 1.379(7) .
C20 H20 0.9500 .
C20 C21 1.381(7) .
C21 H21 0.9500 .
C21 C22 1.391(6) .
C23 C24 1.380(5) .
C23 C28 1.384(5) .
C24 H24 0.9500 .
C24 C25 1.398(5) .
C25 C26 1.392(5) .
C25 C29 1.510(5) .
C26 H26 0.9500 .
C26 C27 1.385(5) .
C27 C28 1.396(5) .
C27 C30 1.507(5) .
C28 H28 0.9500 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.354(6) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.493(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.528(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.517(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38 0.9500 .
C39 H39 0.9500 .
C39 C40 1.359(6) .
C40 H40 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.089 0.860 0.052 12 1 ' '
2 0.361 0.892 0.801 25 9 ' '
3 0.639 0.108 0.199 25 9 ' '
4 0.911 0.140 0.948 12 1 ' '
